CID 20120480

N(ethoxycarbonyl)-4-aminobutyric acid

Structural Information

Molecular Formula

C₇H₁₃NO₄

SMILES

CCOC(=O)NCCCC(=O)O

InChI

InChI=1S/C7H13NO4/c1-2-12-7(11)8-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)

InChIKey

OZJDUFODPCKINY-UHFFFAOYSA-N

Compound name

4-(ethoxycarbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 175.08446 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	176.09174	137.8
[M+Na]+	198.07368	143.4
[M-H]-	174.07718	136.6
[M+NH4]+	193.11828	156.9
[M+K]+	214.04762	143.6
[M+H-H2O]+	158.08172	132.5
[M+HCOO]-	220.08266	160.2
[M+CH3COO]-	234.09831	179.0
[M+Na-2H]-	196.05913	141.5
[M]+	175.08391	139.6
[M]-	175.08501	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe